Molecule card · MolClass #1359

Cotinine (-)

Cotinine (-): molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: Cotinine (-)Flucanozole Synergizer · compound_name
MolClass ID: 1359
InChIKey: UIKROCXWUNQSPJ-VIFPVBQESA-N
Canonical SMILES: CN2C(=O)CCC2(c1cccnc1)
Standard InChI: InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
Stored Murcko scaffold: n1cccc(c1)C2[N][CH]CC2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 33.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 176.215 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.391; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Flucanozole Synergizer
Dataset #3 · Cotinine (-)
Ames Categorization
Dataset #6 · 486-56-6